Thank you for the reply. Yes, I set QSPLIT to -1 and L to 1 in case.inq file. Shall I put txt(1,-1)='p,p1/2(-1/2),p1/2(1/2),p3/2(-3/2),,,p3/2(3/2), relativistic' in case.int file ? I am confused how to get these density of states in case.dosevup file . I also checked the $WIENROOT/SRC_qtl/qtltext.f file. Kindly guide me.
On Thu, Mar 3, 2016 at 2:06 PM, Gavin Abo <gs...@crimson.ua.edu> wrote: > For example, did you set QSPLIT to -1 and L to 1 for p1/2(-1/2),p1/2(1/2) > in case.inq as described in the QTL technical report > ($WIENROOT/SRC_qtl/QTL-tehnical-report.pdf), which is mentioned in the UG. > Though, it might be easier to reference $WIENROOT/SRC_qtl/qtltext.f, where > you can see p1/2(-1/2),p1/2(1/2) for txt(l=1,QSPLIT=-1): > > txt(1,-1)='p,p1/2(-1/2),p1/2(1/2),p3/2(-3/2),,,p3/2(3/2), > relativistic' > > > On 3/2/2016 11:31 PM, Paresh Chandra Rout wrote: > > Hi Sir, I did the calculation using *x qtl -p -so* . In the case.qtlup > file it's showing all kind of splitting. But I am unable to > configure it in case.int. It is only picking for total s,p,d not > p1/2,p(-1/2)... etc while running x tetra . I edited the case.int file > manually as follows > -0.50 0.002 1.500 0.003 #Emin, DE, Emax, Gauss-Broad > 4 N 0.000 #Number of DOS-cases,G/L/B broadening (Ry) > 0 1 total-DOS > 20 1 tot-O > 20 2 s-O > 20 3 p-O > 20 4 p1/2 > 20 5 p-1/2 > SUM: 0 2 # NUMBER OF SUMMATIONS, max-nr-of summands > 2 5 # this sums dos-cases 2+5 from the input above > > Kindly guide me how to set the case.int file such that It will pick up > all orbital split values ( p1/2,p-1/2,d3/2,d5/2 ..) etc in the x tetra > calculation. > > On Wed, Mar 2, 2016 at 4:44 PM, Paresh Chandra Rout < > pareshchan...@iiserb.ac.in> wrote: > >> Hello Sir, I read the UG and followed the steps you had suggested . But >> one thing I found in my case.inq file is that >> the QSPLIT value is -2 for all the atom, which is for general dos as per >> UG . Shall I modify it to 0 or -1 as mentioned in UG ? Can you little bit >> explain what it does basically ? >> >> On Wed, Mar 2, 2016 at 3:08 PM, Peter Blaha < >> <pbl...@theochem.tuwien.ac.at>pbl...@theochem.tuwien.ac.at> wrote: >> >>> First of all your sequence is anyway wrong, because you get a DOS >>> WITHOUT spin-orbit. You need to add -so to the lapw2 steps. >>> >>> And secondly, as I said before: >>> >>> Instead of the x lapw2 -qtl ... steps, you need to use the qtl >>> program (x qtl ....) >>> >>> And NO: you cannot use configure_int >>> >>> On 03/02/2016 10:31 AM, Paresh Chandra Rout wrote: >>> >>>> Thank you for the reply . I ran the following commands for the SOC pdos >>>> x lapw1 -up -p >>>> x lapw1 -dn -p >>>> x lapwso -up -p >>>> x lapw2 -qtl -up -p >>>> x lapw2 -qtl -dn -p >>>> x tetra -up -p >>>> x tetra -dn -p >>>> >>>> But my confusion is how to set the 1/2,3/2,5/2 values for various >>>> orbitals (S,P,D) of different atom. >>>> Can I run as *configure_int_lapw -b total 1 tot, >>>> s1/2,s-1/2,p1/2,p-1/2,p3/2,d5/2,d3/2 *... manually . I did not find this >>>> in UG. >>>> >>>> On Wed, Mar 2, 2016 at 2:24 PM, Peter Blaha >>>> <pbl...@theochem.tuwien.ac.at <mailto:pbl...@theochem.tuwien.ac.at>> >>>> wrote: >>>> >>>> You have to use the qtl program for that. >>>> >>>> Please read the UG how to set the input. >>>> >>>> And of course, you have to edit case.int <http://case.int> manually >>>> and set the proper column values. >>>> >>>> On 03/02/2016 08:17 AM, Paresh Chandra Rout wrote: >>>> >>>> Dear all, >>>> I want to calculate PDOS in SOC case . I do not know how to set >>>> for the >>>> various J-bands interactively like we are setting for the e-g >>>> and t-2g bands >>>> by running *configure_int_lapw -b *. I searched in UG but did >>>> not find >>>> there. Can anybody guide me how to set bands for SOC >>>> interactively ? >>>> Any help would be highly appreciated. >>>> w >>>> >>>> Kind Regards >>>> Paresh Chandra Rout >>>> Research Scolar >>>> Indian Institute of Science education and Research Bhopal >>>> >>> > _______________________________________________ > Wien mailing list > Wien@zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > SEARCH the MAILING-LIST at: > http://email@example.com/index.html > >
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